REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zda_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.075 109.885 108.800 0.016 0.000 2.168 2 G HA2 -0.185 3.777 3.960 0.004 0.000 0.263 2 G HA3 -0.185 3.777 3.960 0.004 0.000 0.263 2 G C -0.363 174.551 174.900 0.024 0.000 0.977 2 G CA 0.677 45.787 45.100 0.016 0.000 0.659 2 G HN 1.398 nan 8.290 nan 0.000 0.533 3 L N 0.814 122.055 121.223 0.030 0.000 2.294 3 L HA 0.504 4.847 4.340 0.004 0.000 0.283 3 L C 0.776 177.679 176.870 0.055 0.000 1.015 3 L CA -0.907 53.957 54.840 0.040 0.000 0.831 3 L CB 1.286 43.364 42.059 0.031 0.000 1.217 3 L HN 0.072 nan 8.230 nan 0.000 0.420 4 R N 3.625 124.178 120.500 0.088 0.000 2.340 4 R HA 0.191 4.534 4.340 0.004 0.000 0.300 4 R C -1.608 174.746 176.300 0.091 0.000 1.069 4 R CA -1.599 54.572 56.100 0.118 0.000 0.984 4 R CB 0.824 31.257 30.300 0.222 0.000 1.003 4 R HN 0.291 nan 8.270 nan 0.000 0.459 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.645 177.917 177.300 -0.047 0.000 1.150 5 P CA 1.032 64.135 63.100 0.005 0.000 0.843 5 P CB 0.273 31.973 31.700 -0.000 0.000 0.787 6 L N -3.706 117.465 121.223 -0.086 0.000 2.607 6 L HA 0.235 4.578 4.340 0.004 0.000 0.228 6 L C 1.049 177.478 176.870 -0.734 0.000 1.123 6 L CA 0.838 55.464 54.840 -0.357 0.000 0.890 6 L CB -0.858 40.967 42.059 -0.390 0.000 1.103 6 L HN -0.103 nan 8.230 nan 0.000 0.468 7 F N -1.224 118.726 119.950 -0.000 0.000 1.997 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.217 7 F C 2.068 177.868 175.800 -0.000 0.000 1.228 7 F CA -0.240 57.760 58.000 -0.000 0.000 1.297 7 F CB -0.286 38.715 39.000 -0.000 0.000 1.821 7 F HN -0.245 nan 8.300 nan 0.000 0.270 8 E N 0.965 121.290 120.200 0.207 0.000 2.147 8 E HA -0.250 4.102 4.350 0.004 0.000 0.199 8 E C 1.780 178.415 176.600 0.057 0.000 1.005 8 E CA 1.693 58.156 56.400 0.105 0.000 0.810 8 E CB -0.259 29.490 29.700 0.081 0.000 0.736 8 E HN 0.242 nan 8.360 nan 0.000 0.460 9 K N 0.896 121.322 120.400 0.043 0.000 2.283 9 K HA -0.104 4.218 4.320 0.004 0.000 0.202 9 K C 0.920 177.520 176.600 -0.001 0.000 1.048 9 K CA 1.082 57.379 56.287 0.016 0.000 0.948 9 K CB 0.143 32.648 32.500 0.007 0.000 0.742 9 K HN 0.088 nan 8.250 nan 0.000 0.458 10 K N -0.589 119.803 120.400 -0.013 0.000 2.537 10 K HA 0.151 4.473 4.320 0.004 0.000 0.206 10 K C -0.146 176.448 176.600 -0.010 0.000 1.041 10 K CA 0.007 56.279 56.287 -0.025 0.000 1.090 10 K CB 0.706 33.171 32.500 -0.058 0.000 0.833 10 K HN -0.042 nan 8.250 nan 0.000 0.493 11 S N 0.610 116.319 115.700 0.016 0.000 3.631 11 S HA -0.127 4.345 4.470 0.004 0.000 0.366 11 S C -0.212 174.413 174.600 0.042 0.000 0.993 11 S CA 0.288 58.507 58.200 0.032 0.000 1.167 11 S CB -1.321 61.890 63.200 0.019 0.000 0.909 11 S HN 0.474 nan 8.310 nan 0.000 0.478 12 L N 1.098 122.358 121.223 0.063 0.000 2.325 12 L HA 0.594 4.936 4.340 0.004 0.000 0.278 12 L C 0.800 177.829 176.870 0.266 0.000 1.023 12 L CA -0.801 54.101 54.840 0.104 0.000 0.811 12 L CB 1.487 43.543 42.059 -0.005 0.000 1.249 12 L HN 0.325 nan 8.230 nan 0.000 0.431 13 E N 0.557 120.893 120.200 0.227 0.000 3.029 13 E HA 0.210 4.562 4.350 0.004 0.000 0.249 13 E C -0.846 175.877 176.600 0.205 0.000 1.089 13 E CA -0.951 55.564 56.400 0.191 0.000 1.089 13 E CB 0.580 30.327 29.700 0.078 0.000 1.428 13 E HN 0.513 nan 8.360 nan 0.000 0.555 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.642 4.640 0.004 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683